ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

• ChemBase ID: 8015
• Molecular Formular: C14H12F3NO2S
• Molecular Mass: 315.3107896
• Monoisotopic Mass: 315.05408429
• SMILES: c1(C(=O)OCC)sc(nc1C)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H12F3NO2S/c1-3-20-13(19)11-8(2)18-12(21-11)9-4-6-10(7-5-9)14(15,16)17/h4-7H,3H2,1-2H3
• InChIKey: LPIXRQSYBTUXOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate; Ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate 97%; 4-Methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carboxylic acid ethyl ester; Ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carboxylate; Ethyl 4-methyl-2-(4-(trifluoromethyl)phenyl)thiazole-5-carboxylate; Ethyl 4-Methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carboxylate; 4-Methyl-2-(4-trifluoromethylphenyl)thiazole-5-carboxylic Acid Ethyl Ester; 4-甲基-2-[4-(三氟甲基)苯基]噻唑-5-羧酸乙酯

Database IDs

• CAS Number: 175277-03-9
• MDL Number: MFCD00068104
• PubChem SID: 160971322
• PubChem CID: 2737210

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1587486
• LogD (pH = 7.4): 4.158752
• Log P: 4.158752
• Molar Refractivity: 83.4912 cm^3
• Polarizability: 27.588129 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light Brown Solid
• Melting Point: 85-86°C; 86 - 88 °C

Safety Information

• Storage Warning: Irritant/Stench/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: >97%; 97%; 98%

DETAILS

Toronto Research Chemicals - M330955

Intermediate in the production of GW 501516 and its derivatives

REFERENCES

• Sierra, M., et al.: J. Med. Chem., 50, 685 (2007)